OpenPathSampling

A Python library to facilitate path sampling algorithms.

OpenPathSampling (OPS) makes it easy to perform many variants of transition path sampling (TPS) and transition interface sampling (TIS), as well as other useful calculations for rare events, such as committor analysis and flux calculations. In addition, it is a powerful library to build new path sampling methods.

OPS is independent of the underlying molecular dynamics engine, and currently has support for OpenMM, as well as an internal engine suitable for 2D toy models.

To learn more about what OPS can do, look at our examples. If you want to jump right in, take a look at how easy it is to install!

OPS is an open-source project, distributed under the LGPL. Join us in the development process on GitHub, and follow @pathsampling on Twitter for updates!

Note

Project status: Currently we’re at version 0.9.6. There will be some API cleanup before 1.0, but files created with the current version will load in 1.0. Note, however, that files generated with Python 2 will not fully load with Python 3 or vice versa (partial Python 3 support starting in 0.9.3).

Overall, OPS is ready for production work. We’re already writing several papers that used it, in addition to the paper in prep about the code itself. Version 1.0 will be released once the paper about the code has been accepted for publication. Documentation is still in progress; if you have questions, please contact the development team.

To see the most recent updates to the code, see the release notes page on GitHub.



License

OpenPathSampling is licensed under the LGPL, v. 2.1 or later.